methyl 2-[(3Z)-7-amino-3-methyl-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]acetate

C11H18N2O3 — CID 142841121

IUPACmethyl 2-[(3Z)-7-amino-3-methyl-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]acetate
SMILESCOC(=O)CN1C/C(C)=C\CCC(N)C1=O
InChIInChI=1S/C11H18N2O3/c1-8-4-3-5-9(12)11(15)13(6-8)7-10(14)16-2/h4,9H,3,5-7,12H2,1-2H3/b8-4-
InChIKeyUCYKDSGGHCZHGZ-YWEYNIOJSA-N
MW226.28 g/mol
LogP0.06
Rot. Bonds2

About methyl 2-[(3Z)-7-amino-3-methyl-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]acetate

methyl 2-[(3Z)-7-amino-3-methyl-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]acetate (PubChem CID 142841121) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is methyl 2-[(3Z)-7-amino-3-methyl-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3Z)-7-amino-3-methyl-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]acetate
PubChem CID142841121
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Namemethyl 2-[(3Z)-7-amino-3-methyl-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]acetate
SMILESCOC(=O)CN1C/C(C)=C\CCC(N)C1=O
InChIInChI=1S/C11H18N2O3/c1-8-4-3-5-9(12)11(15)13(6-8)7-10(14)16-2/h4,9H,3,5-7,12H2,1-2H3/b8-4-
InChIKeyUCYKDSGGHCZHGZ-YWEYNIOJSA-N
XLogP0.06
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3Z)-7-amino-3-methyl-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]acetate?
The IUPAC name of methyl 2-[(3Z)-7-amino-3-methyl-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]acetate (CID 142841121) is methyl 2-[(3Z)-7-amino-3-methyl-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(3Z)-7-amino-3-methyl-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]acetate?
The canonical SMILES for methyl 2-[(3Z)-7-amino-3-methyl-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]acetate is COC(=O)CN1C/C(C)=C\CCC(N)C1=O.
What is the InChIKey of methyl 2-[(3Z)-7-amino-3-methyl-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]acetate?
The InChIKey is UCYKDSGGHCZHGZ-YWEYNIOJSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-8-4-3-5-9(12)11(15)13(6-8)7-10(14)16-2/h4,9H,3,5-7,12H2,1-2H3/b8-4-.
What are the key properties of methyl 2-[(3Z)-7-amino-3-methyl-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]acetate?
methyl 2-[(3Z)-7-amino-3-methyl-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]acetate has a molecular weight of 226.28 g/mol, XLogP of 0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3Z)-7-amino-3-methyl-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]acetate is sourced from PubChem (CID 142841121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).